ethyl 4-{1-ethyl-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}piperidine-1-carboxylate

• ChemBase编号: 832158
• 分子式: C25H36N4O5
• 平均质量: 472.57714
• 单一同位素质量: 472.26857027
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(C(=O)OCC)CC1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)N(CC)C(=O)N(C2=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H36N4O5/c1-4-29-23(31)28(18-19-7-6-8-21(17-19)33-3)22(30)25(29)11-15-26(16-12-25)20-9-13-27(14-10-20)24(32)34-5-2/h6-8,17,20H,4-5,9-16,18H2,1-3H3
• InChIKey: UWBYJEBHNXCULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-ethyl-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-ethyl-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[1-ethyl-3-(3-methoxybenzyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8294209
• LogD (pH = 7.4): -0.2704545
• Log P: 1.4054943
• 摩尔折射率: 128.2493 cm^3
• 极化性: 49.68764 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -4.43
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 3